N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase编号: 222353
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O3/c1-28-23-17-12-21(31-3)20(30-2)11-15(17)10-18(23)22(27-28)24(29)25-9-8-14-13-26-19-7-5-4-6-16(14)19/h4-7,11-13,26H,8-10H2,1-3H3,(H,25,29)
• InChIKey: SWEQAVSASGABIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide

登记号

• PubChem SID: 164278263
• PubChem CID: 39377983

理论计算性质

• Acid pKa: 7.7601132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.341221
• LogD (pH = 7.4): 3.1863945
• Log P: 3.343601
• 摩尔折射率: 130.6379 cm^3
• 极化性: 47.23827 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds